Adenosine-5'-Propylphosphate
Thuốc Gốc
Small Molecule
CTHH: C13H20N5O7P
PTK: 389.301
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H20N5O7P
Phân tử khối
389.301
Monoisotopic mass
389.110034531
InChI
InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10+,13+/m0/s1
InChI Key
InChIKey=XAMXMSZRQHPMRX-UFAOYGAJSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(propoxy)phosphinic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(propoxy)phosphinic acid
SMILES
CCCO[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
2.98e+00 g/l
logP
-3.4
logS
-2.1
pKa (strongest acidic)
1.92
pKa (Strongest Basic)
4.99
PSA
175.07 Å2
Refractivity
87.82 m3·mol-1
Polarizability
35.7 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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